[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

C20H18N2O3 — CID 7882769

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C20H18N2O3/c1-14-5-3-6-16(11-14)9-10-19(23)25-15(2)20(24)22-18-8-4-7-17(12-18)13-21/h3-12,15H,1-2H3,(H,22,24)/b10-9+/t15-/m0/s1
InChIKeyCDHZNQYKSGLQJN-FEAKQIBJSA-N
MW334.38 g/mol
LogP3.45
Rot. Bonds5

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 7882769) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID7882769
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C20H18N2O3/c1-14-5-3-6-16(11-14)9-10-19(23)25-15(2)20(24)22-18-8-4-7-17(12-18)13-21/h3-12,15H,1-2H3,(H,22,24)/b10-9+/t15-/m0/s1
InChIKeyCDHZNQYKSGLQJN-FEAKQIBJSA-N
XLogP3.45
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021309
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517458
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355507
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724391
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020971
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7853061
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71953889
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885418
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
[1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 55317776
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40987317

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 7882769) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is CDHZNQYKSGLQJN-FEAKQIBJSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14-5-3-6-16(11-14)9-10-19(23)25-15(2)20(24)22-18-8-4-7-17(12-18)13-21/h3-12,15H,1-2H3,(H,22,24)/b10-9+/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 334.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7882769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).